Due to the excellent ion-sensing potential of covalent organic frameworks (COFs), the new imine-linked conjugated COF (IC-COF) is synthesized through a water-based synthesis reaction between 1,5-diaminonaphthalene and 2,4,6-tris(4-formylphenoxy)-1,3,5-triazine to create a luminescence sensor. It is noteworthy that the green synthesized IC-COF shows excellent selectivity to phosphate ions (PO₄^3-) with a detection limit of 0.61 μM. The recyclability performance of IC-COF is high, indicating that it can be reused without a significant reduction in performance (5.2% decline after 5 cycles). Theoretical calculations using the density functional theory are performed on the IC-COF-PO₄^3- and IC-COF-Cu⁺ complexes to explore the sensing mechanism. The fluorescence quenching in the presence of PO₄^3- ions is attributed to the difference between PO₄^3- binding sites to the IC-COF compared to Cu⁺, which leads to the considerable change in the IC-COF absorption spectrum from 400 to 600 nm.

In this work, the ability of different types of nanocages including Al₁₂N₁₂, Al₁₂P₁₂, Be₁₂O₁₂, B₁₂N₁₂, Si₁₂C₁₂, Mg₁₂O₁₂ and C₂₄ for the adsorption and detection of poisonous gases HCN and ClCN has been investigated, theoretically using the D3 dispersion corrected density functional theory (DFT-D3). The absorption spectra of HCN–nanocage and ClCN–nanocage complexes were calculated by the time-dependent density functional theory (TD-DFT) and compared with the calculated absorption spectrum of isolated nanocage to investigate the ability of nanocage for sensing of HCN and ClCN gases. It was found that the strongest interaction between HCN (ClCN) molecule and nanocage takes place when the molecule is adsorbed via its N atom on the surface of nanocage except for C₂₄. Also, it was shown that the Al₁₂N₁₂ is the best adsorbent for HCN and ClCN gases among the selected nanocages and Si₁₂C₁₂ is the best sensor for the detection of these gases using the electroconductivity and absorption spectroscopy techniques.

A highly sensitive quinoline based “dual” chemosensor used for fluorometric detection of Zn ²⁺ , live-cell imaging, and colorimetric detection of Co ²⁺ .

QM/MM and docking methods were used for designing novel hybrid aromatase inhibitors incorporating benzofuran, imidazole and quinazolinone moieties.

A rare mononuclear Cu(II) complex, trans-[Cu(cip)₂(OH)₂]·2CH₃OH·6H₂O, where cip^+/− is a zwitterionic form (⁺H₂N–⋯–COO⁻) of ciprofloxacin, has been synthesized and characterized by spectroscopic methods and X-ray crystallography. In vitro studies (UV-Vis spectroscopy, emission titration, voltammetric techniques, and gel electrophoresis) show that the complex interacts with calf-thymus DNA (CT-DNA) via an intercalative binding mode. The microenvironment and the secondary structure of BSA are changed in the presence of the complex. Also, our Own N-layered Integrated molecular Orbital and molecular Mechanics (ONIOM) method, based on the hybridization of QM/MM methodology, was carried out to investigate the interaction of the complex with DNA and BSA. The calculated electronic interaction energy of the complex with DNA in the gas phase and water is −64.358 and −56.685 kcal mol⁻¹, respectively. The calculated interaction of the complex with BSA is −54.231 kcal mol⁻¹. The theoretical data confirm the experimental results with respect to the mechanism of binding and binding constants. Finally, the calculations indicate that the QM/MM is a more precise method than the docking method for determination of the electronic interaction energies because of two reasons: (I) it considers the complex quantum mechanically in calculations, and (II) it accounts for the polarization of the wave function of the complex by the charge distribution of the molecular mechanical part (DNA and BSA).